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CHEMBLOCK-ZINC03623675

 MMsINC code: MMs00538547
Type: Neutral
Formula: C19H20N2O6
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(O)=O
InChI:   InChI=1/C19H20N2O6/c1-2-10-27-16-8-6-13(7-9-16)17(12-18(22)23)20-19(24)14-4-3-5-15(11-14)21(25)26/h3-9,11,17H,2,10,12H2,1H3,(H,20,24)(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -4.54626  SlogP: 3.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469256  Sterimol/B1: 2.66923  Sterimol/B2: 3.02065  Sterimol/B3: 4.22015
  Sterimol/B4: 9.55214  Sterimol/L: 19.3017 
 
 Surface and Volume Properties
  Accessible surface: 647.584  Positive charged surface: 351.977  Negative charged surface: 295.607  Volume: 339.5
  Hydrophobic surface: 418.289  Hydrophilic surface: 229.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00538548
CHEMBLOCK-ZINC03623675